Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3
2 InChIKey InChI 1.03 ONEJEIKQLAZPNN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5
4 SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O
6 Canonical SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O